REMARK Name = BDB019016 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.297 0.977 0.397 0.00 0.00 +0.244 C ATOM 2 N LIG 1 -1.360 0.019 0.067 0.00 0.00 -0.311 N ATOM 3 H LIG 1 -1.571 -0.640 -0.670 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -2.054 1.959 1.089 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -5.480 -0.596 -0.947 0.00 0.00 +0.109 A ATOM 6 C LIG 1 -4.187 -0.483 -0.423 0.00 0.00 +0.041 A ATOM 7 C LIG 1 -3.660 0.788 -0.170 0.00 0.00 +0.039 A ATOM 8 C LIG 1 -4.434 1.928 -0.429 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -5.714 1.804 -0.972 0.00 0.00 +0.003 A ATOM 10 C LIG 1 -6.236 0.541 -1.242 0.00 0.00 +0.029 A BRANCH 5 11 ATOM 11 S LIG 1 -6.158 -2.204 -1.269 0.00 0.00 +0.072 S ATOM 12 O LIG 1 -5.053 -3.133 -1.385 0.00 0.00 -0.150 OA ATOM 13 O LIG 1 -7.150 -2.073 -2.313 0.00 0.00 -0.150 OA BRANCH 11 14 ATOM 14 N LIG 1 -6.902 -2.537 0.213 0.00 0.00 -0.213 N ATOM 15 H LIG 1 -6.213 -2.961 0.837 0.00 0.00 +0.174 HD BRANCH 14 17 ATOM 16 C LIG 1 -9.166 -2.967 1.059 0.00 0.00 +0.153 A ATOM 17 C LIG 1 -8.105 -3.328 0.186 0.00 0.00 +0.092 A ATOM 18 C LIG 1 -8.160 -4.538 -0.520 0.00 0.00 +0.056 A ATOM 19 C LIG 1 -9.292 -5.313 -0.361 0.00 0.00 +0.072 A ATOM 20 N LIG 1 -9.629 -6.543 -0.939 0.00 0.00 -0.295 N ATOM 21 C LIG 1 -10.883 -6.961 -0.442 0.00 0.00 +0.330 A ATOM 22 N LIG 1 -11.303 -5.952 0.453 0.00 0.00 -0.295 N ATOM 23 C LIG 1 -12.522 -5.964 1.207 0.00 0.00 +0.154 C ATOM 24 O LIG 1 -11.482 -7.987 -0.724 0.00 0.00 -0.246 OA ATOM 25 C LIG 1 -8.831 -7.261 -1.890 0.00 0.00 +0.154 C ATOM 26 C LIG 1 -10.331 -4.946 0.499 0.00 0.00 +0.073 A ATOM 27 C LIG 1 -10.291 -3.782 1.232 0.00 0.00 +0.076 A BRANCH 16 28 ATOM 28 O LIG 1 -9.094 -1.829 1.835 0.00 0.00 -0.454 OA BRANCH 28 31 ATOM 29 C LIG 1 -8.704 1.741 1.211 0.00 0.00 +0.124 A ATOM 30 C LIG 1 -8.588 0.468 1.770 0.00 0.00 +0.091 A ATOM 31 C LIG 1 -9.257 -0.618 1.193 0.00 0.00 +0.132 A ATOM 32 C LIG 1 -10.068 -0.427 0.071 0.00 0.00 +0.046 A ATOM 33 C LIG 1 -10.200 0.847 -0.479 0.00 0.00 +0.007 A ATOM 34 C LIG 1 -9.520 1.925 0.091 0.00 0.00 +0.046 A BRANCH 29 35 ATOM 35 O LIG 1 -8.077 2.873 1.650 0.00 0.00 -0.492 OA BRANCH 35 36 ATOM 36 C LIG 1 -7.138 2.725 2.716 0.00 0.00 +0.229 C BRANCH 36 38 ATOM 37 C LIG 1 -7.435 5.158 3.366 0.00 0.00 +0.007 C ATOM 38 C LIG 1 -6.453 4.066 2.964 0.00 0.00 +0.038 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 29 35 ENDBRANCH 28 31 ENDBRANCH 16 28 ENDBRANCH 14 17 ENDBRANCH 11 14 ENDBRANCH 5 11 ENDBRANCH 1 7 BRANCH 2 39 ATOM 39 C LIG 1 0.036 0.180 0.429 0.00 0.00 +0.104 C BRANCH 39 40 ATOM 40 C LIG 1 0.771 1.058 -0.583 0.00 0.00 +0.019 C BRANCH 40 41 ATOM 41 C LIG 1 2.253 1.206 -0.233 0.00 0.00 +0.002 C BRANCH 41 42 ATOM 42 C LIG 1 2.994 2.190 -1.146 0.00 0.00 +0.000 C BRANCH 42 43 ATOM 43 C LIG 1 2.996 1.834 -2.637 0.00 0.00 +0.000 C BRANCH 43 44 ATOM 44 C LIG 1 3.648 0.492 -2.987 0.00 0.00 +0.002 C BRANCH 44 45 ATOM 45 C LIG 1 5.146 0.390 -2.678 0.00 0.00 +0.019 C BRANCH 45 46 ATOM 46 C LIG 1 5.983 1.392 -3.470 0.00 0.00 +0.104 C BRANCH 46 47 ATOM 47 N LIG 1 7.403 1.144 -3.342 0.00 0.00 -0.313 N ATOM 48 H LIG 1 7.951 1.688 -2.682 0.00 0.00 +0.149 HD ATOM 49 C LIG 1 8.054 0.176 -4.076 0.00 0.00 +0.251 C ATOM 50 O LIG 1 7.488 -0.576 -4.866 0.00 0.00 -0.272 OA BRANCH 49 51 ATOM 51 C LIG 1 9.569 0.141 -3.866 0.00 0.00 +0.324 C BRANCH 51 52 ATOM 52 O LIG 1 9.994 0.656 -2.611 0.00 0.00 -0.482 OA BRANCH 52 53 ATOM 53 C LIG 1 10.070 -0.194 -1.550 0.00 0.00 +0.134 A ATOM 54 C LIG 1 10.746 0.253 -0.427 0.00 0.00 +0.091 A ATOM 55 C LIG 1 11.409 1.530 -0.142 0.00 0.00 +0.258 C ATOM 56 N LIG 1 11.966 1.417 1.106 0.00 0.00 -0.222 N ATOM 57 C LIG 1 11.652 0.221 1.688 0.00 0.00 +0.255 C ATOM 58 O LIG 1 11.905 -0.177 2.809 0.00 0.00 -0.270 OA ATOM 59 O LIG 1 11.438 2.494 -0.883 0.00 0.00 -0.269 OA ATOM 60 C LIG 1 10.891 -0.539 0.700 0.00 0.00 +0.053 A ATOM 61 C LIG 1 10.357 -1.808 0.785 0.00 0.00 +0.014 A ATOM 62 C LIG 1 9.653 -2.275 -0.326 0.00 0.00 +0.004 A ATOM 63 C LIG 1 9.508 -1.477 -1.483 0.00 0.00 +0.046 A BRANCH 56 64 ATOM 64 C LIG 1 12.583 2.540 1.793 0.00 0.00 +0.171 C ATOM 65 C LIG 1 11.569 3.165 2.757 0.00 0.00 +0.240 C ATOM 66 O LIG 1 10.351 3.035 2.648 0.00 0.00 -0.273 OA ATOM 67 N LIG 1 12.104 3.956 3.750 0.00 0.00 -0.255 N ATOM 68 H LIG 1 11.438 4.387 4.376 0.00 0.00 +0.158 HD ATOM 69 C LIG 1 13.428 4.122 4.074 0.00 0.00 +0.219 C ATOM 70 O LIG 1 13.762 4.827 5.021 0.00 0.00 -0.275 OA ATOM 71 C LIG 1 14.439 3.451 3.172 0.00 0.00 +0.098 C ATOM 72 C LIG 1 13.868 2.190 2.539 0.00 0.00 +0.041 C ENDBRANCH 56 64 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 49 51 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 22